TY - JOUR
T1 - Structure and shape variations in intermediate-size copper clusters
AU - Yang, Mingli
AU - Jackson, Koblar A.
AU - Koehler, Christof
AU - Frauenheim, Thomas
AU - Jellinek, Julius
N1 - Funding Information:
This work was supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy under Grant No. DE-FG02-03ER15489 (K.A.J. and M.Y.) and under Contract No. W-31-109-Eng-38 (J.J.), and by Research Excellence Funds from the state of Michigan (K.A.J.). We thank Dr. H. Cheng for initial coordinates of the Cu n clusters from Ref. 18 and Dr. L. Kronik for initial coordinates of the Na n clusters from Ref. 35 . FIG. 1. (a) Ground-state structures of Cu n , n = 8 – 16 . Top and side views are given to highlight the layered architectures; the atoms in the bottom layer are shaded. Two structures are shown for n = 13 and 15, as they are nearly degenerate. (b) Ground-state structures for n = 17 – 20 . The atoms in the icosahedral 13-atom core are shaded. FIG. 2. Vertical ionization potentials calculated for the ground-state structures of Cu n (filled symbols) and the corresponding measured data represented by the published error bars (Ref. 13 ). The triangles correspond to layered structures and the circles to structures with an icosahedral core. FIG. 3. Ground-state structures of Cu n − anions for sizes where they differ from the neutral structures shown in Fig. 1 . FIG. 4. Vertical detachment energies calculated for the ground-state structures of Cu n − (filled symbols) and the corresponding measured data represented by the published error bars (Refs. 9 and 14 ). The triangles correspond to layered structures and the circles to structure with an icosahedral core. FIG. 5. Binding energy per atom for the ground-state structures of Cu n (filled symbols). The triangles correspond to layered structures and the circles to structure with an icosahedral core. FIG. 6. Normalized moments of inertia for Cu n and Na n (see the text for details).
PY - 2006
Y1 - 2006
N2 - Using extensive, unbiased searches based on density-functional theory, we explore the structural evolution of Cun clusters over the size range n=8-20. For n=8-16, the optimal structures are plateletlike, consisting of two layers, with the atoms in each layer forming a trigonal bonding network similar to that found in smaller, planar clusters (n≤6). For n=17 and beyond, there is a transition to compact structures containing an icosahedral 13-atom core. The calculated ground-state structures are significantly different from those predicted earlier in studies based on empirical and semiempirical potentials. The evolution of the structure and shape of the preferred configuration of Cun, n≤20, is shown to be nearly identical to that found for Na clusters, indicating a shell-model-type behavior in this size range.
AB - Using extensive, unbiased searches based on density-functional theory, we explore the structural evolution of Cun clusters over the size range n=8-20. For n=8-16, the optimal structures are plateletlike, consisting of two layers, with the atoms in each layer forming a trigonal bonding network similar to that found in smaller, planar clusters (n≤6). For n=17 and beyond, there is a transition to compact structures containing an icosahedral 13-atom core. The calculated ground-state structures are significantly different from those predicted earlier in studies based on empirical and semiempirical potentials. The evolution of the structure and shape of the preferred configuration of Cun, n≤20, is shown to be nearly identical to that found for Na clusters, indicating a shell-model-type behavior in this size range.
UR - http://www.scopus.com/inward/record.url?scp=30744471121&partnerID=8YFLogxK
U2 - 10.1063/1.2150439
DO - 10.1063/1.2150439
M3 - Article
AN - SCOPUS:30744471121
SN - 0021-9606
VL - 124
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 2
M1 - 024308
ER -